N-(2-Hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid trisodium salt solution - ~41% in H2O (T) , CAS No.139-89-9

CAS: 139-89-9 Cat. No.: H122457 Molecular Weight: 380.24 EC Number: 205-381-9

GRADE & PURITY ~41% in H2O (T)

Synonyms

AKOS015892914 | N-(Hydroxyethyl)-N,N',N'-ethylenediaminetriacetic acid trisodium salt | Trisodium 2-(carboxylatomethyl(2-hydroxyethyl)amino)ethyliminodi(acetate) | N-(2-(Bis(carboxymethyl)amino)-ethyl)-N-(2-hydroxyethyl)glycine trisodium salt | N-(2-(BIS(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015892914 | N-(Hydroxyethyl)-N, N', N'-ethylenediaminetriacetic acid trisodium salt | Trisodium 2-(carboxylatomethyl(2-hydroxyethyl)amino)ethyliminodi(acetate) | N-(2-(Bis(carboxymethyl)amino)-ethyl)-N-(2-hydroxyethyl)glycine trisodium salt | N-(2-(BIS(

Specifications & Purity

~41% in H2O (T)

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504751732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751732
• Canonical Smiles: C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate
• InChIKey: WHNXAQZPEBNFBC-UHFFFAOYSA-K
• INCHI: 1S/C10H18N2O7.3Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;3*+1/p-3
• Isomeric SMILES: C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].[Na+].[Na+].[Na+]
• WGK Germany: 2
• Alternate CAS: 207386-87-6
• Molecular Weight: 380.24
• Reaxy-Rn: 7181080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7181080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tricarboxylic acids and derivatives Trialkylamines Carboxylic acid salts Amino acids 1,2-aminoalcohols Carboxylic acids Primary alcohols Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Tricarboxylic acid or derivatives - 1,2-aminoalcohol - Carboxylic acid salt - Tertiary amine - Amino acid - Tertiary aliphatic amine - Alkanolamine - Carboxylic acid - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 288°C(dec.)(lit.)
• Molecular Weight: 344.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 344.057 Da
• Monoisotopic Mass: 344.057 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 288.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3